MMsINC Database Search


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MMsINC code: MMs02635556

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(CC)c1ccc(cc1)\C=C\C(Oc1ccccc1)=O

InChI:

InChI=1/C17H16O3/c1-2-19-15-11-8-14(9-12-15)10-13-17(18)20-16-6-4-3-5-7-16/h3-13H,2H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1608 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.38235	SlogP: 3.7041	Reactive groups: 0

Topological Properties
Globularity: 0.026456	Sterimol/B1: 2.48058	Sterimol/B2: 3.38949	Sterimol/B3: 3.52163
Sterimol/B4: 5.33117	Sterimol/L: 19.1965

Surface and Volume Properties
Accessible surface: 542.839	Positive charged surface: 311.118	Negative charged surface: 231.722	Volume: 271.75
Hydrophobic surface: 475.967	Hydrophilic surface: 66.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.